Mechanistic investigations of the Fe(II) mediated synthesis of squaraines

Liu, Y, Coles, NT, Cajiao, N, Taylor, LJ, Davies, ES, Barbour, A, Morgan, P, Butler, K, Pointer-Gleadhill, B, Argent, S, McMaster, J, Neidig, ML, Robinson, D ORCID: https://orcid.org/0000-0003-2760-7163 and Kays, DL, 2024. Mechanistic investigations of the Fe(II) mediated synthesis of squaraines. Chemical Science. ISSN 2041-6520

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Abstract

The scission and homologation of CO is a fundamental process in the Fischer-Tropsch reaction. However, given the heterogeneous nature of the catalyst and forcing reaction conditions, it is difficult to determine the intermediates of this reaction. Here we report detailed mechanistic insight into the scission/homologation of CO by two-coordinate iron terphenyl complexes. Mechanistic investigations, conducted using in situ monitoring and reaction sampling techniques (IR, NMR, EPR and Mössbauer spectroscopy) and structural characterisation of isolable species, identifies a number of proposed intermediates. Crystallographic and IR spectroscopic data reveal a series of migratory insertion reactions from 1Mes to 4Mes. Further studies past the formation of 4Mes suggest that ketene complexes are formed enroute to squaraine 2Mes and iron carboxylate 3Mes, with a number of ketene containing structures being isolated, in addition to the formation of unbound, protonated ketene. The synthetic and mechanistic studies are supported by DFT calculations.

Item Type:	Journal article
Publication Title:	Chemical Science
Creators:	Liu, Y., Coles, N.T., Cajiao, N., Taylor, L.J., Davies, E.S., Barbour, A., Morgan, P., Butler, K., Pointer-Gleadhill, B., Argent, S., McMaster, J., Neidig, M.L., Robinson, D. and Kays, D.L.
Publisher:	Royal Society of Chemistry
Date:	7 May 2024
ISSN:	2041-6520
Identifiers:	Number Type 10.1039/d4sc01286k DOI 1895069 Other
Rights:	This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Divisions:	Schools > School of Science and Technology
Record created by:	Jonathan Gallacher
Date Added:	16 May 2024 15:37
Last Modified:	16 May 2024 15:37
URI:	https://irep.ntu.ac.uk/id/eprint/51443

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